7-Methyl-3-methylidene-10-propan-2-ylcyclodec-7-ene-1,2,5,6-tetrol

Details

• Internal ID: c709996b-22b7-4251-bc3e-6bb4245bf415
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 7-methyl-3-methylidene-10-propan-2-ylcyclodec-7-ene-1,2,5,6-tetrol
• SMILES (Canonical): CC1=CCC(C(C(C(=C)CC(C1O)O)O)O)C(C)C
• SMILES (Isomeric): CC1=CCC(C(C(C(=C)CC(C1O)O)O)O)C(C)C
• InChI: InChI=1S/C15H26O4/c1-8(2)11-6-5-9(3)13(17)12(16)7-10(4)14(18)15(11)19/h5,8,11-19H,4,6-7H2,1-3H3
• InChI Key: PTFYPQCJYOKIDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	-	0.6515	65.15%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5664	56.64%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9753	97.53%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.7703	77.03%
CYP3A4 substrate	-	0.5559	55.59%
CYP2C9 substrate	-	0.8066	80.66%
CYP2D6 substrate	-	0.7282	72.82%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.8312	83.12%
CYP2C19 inhibition	-	0.7873	78.73%
CYP2D6 inhibition	-	0.8719	87.19%
CYP1A2 inhibition	-	0.8290	82.90%
CYP2C8 inhibition	-	0.9444	94.44%
CYP inhibitory promiscuity	-	0.9131	91.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9646	96.46%
Eye irritation	-	0.8913	89.13%
Skin irritation	-	0.6064	60.64%
Skin corrosion	-	0.8710	87.10%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5232	52.32%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.4870	48.70%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5160	51.60%
Acute Oral Toxicity (c)	III	0.6279	62.79%
Estrogen receptor binding	-	0.6158	61.58%
Androgen receptor binding	-	0.7105	71.05%
Thyroid receptor binding	+	0.5192	51.92%
Glucocorticoid receptor binding	-	0.5618	56.18%
Aromatase binding	-	0.6866	68.66%
PPAR gamma	-	0.7252	72.52%
Honey bee toxicity	-	0.9319	93.19%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9075	90.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.53%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.49%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.57%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.97%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.33%	91.11%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 75051829
• LOTUS: LTS0238063
• wikiData: Q105214624